CID 87630182

C11H17BBrFNOS — CID 87630182

IUPAC—
SMILESCSC.NCCC(O)c1cc(Br)ccc1F.[B]
InChIInChI=1S/C9H11BrFNO.C2H6S.B/c10-6-1-2-8(11)7(5-6)9(13)3-4-12;1-3-2;/h1-2,5,9,13H,3-4,12H2;1-2H3;
InChIKeyQSQKIBYAKPTPCB-UHFFFAOYSA-N
MW321.04 g/mol
LogP2.57
Rot. Bonds3

About CID 87630182

CID 87630182 (PubChem CID 87630182) has the molecular formula C11H17BBrFNOS and a molecular weight of 321.04 g/mol.

Molecular Properties

Compound NameCID 87630182
PubChem CID87630182
Molecular FormulaC11H17BBrFNOS
Molecular Weight321.04 g/mol
Exact Mass320.03
IUPAC Name—
SMILESCSC.NCCC(O)c1cc(Br)ccc1F.[B]
InChIInChI=1S/C9H11BrFNO.C2H6S.B/c10-6-1-2-8(11)7(5-6)9(13)3-4-12;1-3-2;/h1-2,5,9,13H,3-4,12H2;1-2H3;
InChIKeyQSQKIBYAKPTPCB-UHFFFAOYSA-N
XLogP2.57
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.04
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 87630182?
The IUPAC name of CID 87630182 (CID 87630182) is not available.
What is the SMILES notation for CID 87630182?
The canonical SMILES for CID 87630182 is CSC.NCCC(O)c1cc(Br)ccc1F.[B].
What is the InChIKey of CID 87630182?
The InChIKey is QSQKIBYAKPTPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrFNO.C2H6S.B/c10-6-1-2-8(11)7(5-6)9(13)3-4-12;1-3-2;/h1-2,5,9,13H,3-4,12H2;1-2H3;.
What are the key properties of CID 87630182?
CID 87630182 has a molecular weight of 321.04 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87630182 is sourced from PubChem (CID 87630182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).